N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]benzamide

C20H33N5O3 — CID 111400841

IUPACN-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)NCCCOCC(C)C
InChIInChI=1S/C20H33N5O3/c1-4-22-20(23-10-5-11-28-14-15(2)3)25-12-16-6-8-17(9-7-16)19(27)24-13-18(21)26/h6-9,15H,4-5,10-14H2,1-3H3,(H2,21,26)(H,24,27)(H2,22,23,25)
InChIKeyJJODLRFJDFJYFN-UHFFFAOYSA-N
MW391.52 g/mol
LogP1.02
Rot. Bonds12

About N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]benzamide

N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]benzamide (PubChem CID 111400841) has the molecular formula C20H33N5O3 and a molecular weight of 391.52 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]benzamide
PubChem CID111400841
Molecular FormulaC20H33N5O3
Molecular Weight391.52 g/mol
Exact Mass391.26
IUPAC NameN-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)NCCCOCC(C)C
InChIInChI=1S/C20H33N5O3/c1-4-22-20(23-10-5-11-28-14-15(2)3)25-12-16-6-8-17(9-7-16)19(27)24-13-18(21)26/h6-9,15H,4-5,10-14H2,1-3H3,(H2,21,26)(H,24,27)(H2,22,23,25)
InChIKeyJJODLRFJDFJYFN-UHFFFAOYSA-N
XLogP1.02
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-2-oxoethyl)-4-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide
CID 111944699
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]benzamide
CID 111942877
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-(7-methyloctylamino)methylidene]amino]methyl]benzamide
CID 111204634
N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111400839
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(oxolan-2-ylmethoxy)propylamino]methylidene]amino]methyl]benzamide
CID 111407737
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(4-propan-2-ylphenyl)propylamino]methylidene]amino]methyl]benzamide
CID 111549644
1-ethyl-2-[(4-methylphenyl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111243946
N-ethyl-4-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110973138
N-ethyl-4-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]benzamide
CID 111942415
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111402170
N-(2-amino-2-oxoethyl)-4-[[[(3-cyclopentylpropylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111946668
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[2-[3-methoxypropyl(methyl)amino]ethylamino]methylidene]amino]methyl]benzamide
CID 111653714

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]benzamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]benzamide (CID 111400841) is N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]benzamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]benzamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]benzamide is CCN/C(=N\Cc1ccc(C(=O)NCC(N)=O)cc1)NCCCOCC(C)C.
What is the InChIKey of N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]benzamide?
The InChIKey is JJODLRFJDFJYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O3/c1-4-22-20(23-10-5-11-28-14-15(2)3)25-12-16-6-8-17(9-7-16)19(27)24-13-18(21)26/h6-9,15H,4-5,10-14H2,1-3H3,(H2,21,26)(H,24,27)(H2,22,23,25).
What are the key properties of N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]benzamide?
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]benzamide has a molecular weight of 391.52 g/mol, XLogP of 1.02, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[3-(2-methylpropoxy)propylamino]methylidene]amino]methyl]benzamide is sourced from PubChem (CID 111400841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).